Papers - KAWAI Kentaro

AI development initiatives for small molecule drug discovery

Kentaro Kawai

Electronics Communications39   2024.03

Single Work

Research paper (scientific journal)

Authorship: Lead author  Last author  Corresponding author

Pentafluorosulfanyl-substituted biaryl derivatives as MATE-type transporter inhibitors targeting drug-resistant bacteria

Susumu Shinya, Kentaro Kawai, Naoki Kobayashi, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masato Otsuka, Masaaki Omote

Bioorg. Med. Chem99   117606   2024.01

Joint Work

Research paper (scientific journal)

Authorship: Corresponding author

Metal-Free Arylation of Pyridine/Quinoline N-Oxides with Indoles

Ryo Tsunokawa, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Takaaki Hosoya, Tomohiro Agou, Kentaro Kawai, Masaaki Omote

Eur. J. Org. Chem.26   00885   2023.11

Joint Work

Research paper (scientific journal)

Reactions using freons and halothane as halofluoroalkyl/halofluoroalkenyl building blocks

Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

The Chemical Record23   00029   2023.04

Joint Work

Research paper (scientific journal)

Rhodium-catalyzed intramolecular reductive aldol-type cyclization: Application for the synthesis of a chiral necic acid lactone

Motoyuki Isoda, Kazuyuki Sato, Kenta Kameda, Kana Wakabayashi, Ryota Sato, Hideki Minami, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Masaaki Omote

Beilstein J. Org. Chem.18   1642 - 1648   2022.12

Joint Work

Research paper (scientific journal)

Simple synthesis of multi-halogenated alkenes from 2-bromo-2-chloro-1,1,1-trifluoroethanehalothane (halothane)

Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Beilstein J. Org. Chem.18   1567 - 1574   2022.11

Joint Work

Research paper (scientific journal)

Fluorophenylalkyl-Substituted Cyanoguanidine Derivatives as Bacteria-Selective MATE Transporter Inhibitors for the Treatment of Antibiotic-Resistant Infections

Susumu Shinya, Kentaro Kawai, Naoki Kobayashi, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masato Otsuka, Masaaki Omote

Bioorg. Med. Chem.74   117042 - 117042   2022.11

Joint Work

Research paper (scientific journal)

Discovery of benzyloxyphenyl- and phenethylphenyl-imidazole derivatives as a new class of ante-drug type boosters

Kentaro Kawai, Jun Okada, Mizuki Nakae, Toshiki Tsujimura, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Shinji Yamashita, Makoto Kataoka, Masaaki Omote

Bioorg. Med. Chem. Lett.72   128868 - 128868   2022.09

Joint Work

Research paper (scientific journal)

Synthesis of 2,2-difluoro-2-arylethylamines as fluorinated analogues of octopamine and noradrenaline

Atsushi Tarui, Erika Kamata, Koji Ebisu, Yui Kawai, Ryota Araki, Takeshi Yabe, Yukiko Karuo, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Heterocyclic Communications28   26 - 34   2022.03

Joint Work

Research paper (scientific journal)

LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors

Kentaro Kawai, Yoshitaka Asanuma, Toshiki Kato, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masaaki Omote

Molecular Informatics40   2100245   2021.11

Joint Work

Research paper (scientific journal)

Importance of the azole moiety of cimetidine derivatives for the inhibition of human multidrug and toxin extrusion transporter 1 (hMATE1)

Susumu Shinya, Kentaro Kawai, Atsushi Tarui, Yukiko Karuo, Kazuyuki Sato, Masaya Matsuda, Kazuyuki Kitatani, Naoki Kobayashi, Takeshi Nabe, Masato Otsuka, Masaaki Omote

Chem. Pharm. Bull.69   905 - 912   2021.09

Joint Work

Research paper (scientific journal)

Identification and Synthesis of DDI-6, a Quinolinol Analog Capable of Activating Both Caenorhabditis elegans and Mouse Spermatozoa

Yukiko Karuo, Riona Shiraki, Ayaka Yoshida, Ryo Tsunokawa, Mayuko Nakahara-Yamada, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote, Hitoshi Nishimura

Chem. Pharm. Bull.69   557 - 563   2021.06

Joint Work

Research paper (scientific journal)

Ferulic acid alleviates abnormal behaviors in isolation-reared mice via 5-HT1A receptor partial agonist activity

Ryota Araki, Akira Yasubuchi, Marina Ikegaya, Chihiro Hojo, Hayato Tachioka, Kentaro Kawai, Masaaki Omote, Ayami Kita, Takeshi Yabe

Psychopharmacology238   2147 - 2154   2021.04

Joint Work

Research paper (scientific journal)

Effect of learning dataset for identification of active molecules: a case study of integrin αIIbβ3 inhibitors

Kentaro Kawai, Mami Tomonou, Yume Machida, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Yoshiki Ikeda, Tatsuo Kinashi, Masaaki Omote

Molecular Informatics40   2060040   2021.03

Joint Work

Research paper (scientific journal)

Proposal of novel potent inhibitors against androgen receptor based on ab initio molecular orbital calculations

Shunya Nakamura, Ryosuke Saito, Shohei Yamamoto, Ittetsu Kobayashi, Ryosuke Takeda, Rie Suzuki, Kentaro Kawai, Midori Takimoto-Kamimura, Noriyuki Kurita

Journal of Molecular Graphics and Modeling105   107873   2021.02

Joint Work

Research paper (scientific journal)

Synthesis of aryl 2-bromo-2-chloro-1,1-difluoroethyl ethers through the base-mediated reaction between phenols and halothane

Yukiko Karuo, Ayaka Kametani, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Beilstein Journal of Organic Chemistry17   89 - 96   2021.01

Joint Work

Research paper (scientific journal)

One-Pot Ring-Opening Peptide Synthesis Using α,α-Difluoro-β-Lactams

Atsushi Tarui, Masakazu Ueo, Marino Morikawa, Masahiko Tsuta, Sumika Iwasaki, Noriko Morishita, Yukiko Karuo, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Synthesis 52 ( 23 ) 3657 - 3666   2020.08

Joint Work

Research paper (scientific journal)

Synthesis of new fluorescent molecules having an aggregation-induced emission property derived from 4-fluoroisoxazoles

Kazuyuki Sato, Akira Kawasaki, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Masaaki Omote

Beilstein Journal of Organic Chemistry16   1411 - 1417   2020.06

Joint Work

Research paper (scientific journal)

Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: molecular dynamics and ab initio molecular orbital simulations

Shusuke Suzuki, Toshiya Nakamura, Ryosuke Saito, Yuta Terauchi, Kentaro Kawai, Midori Takimoto-Kamimura, Noriyuki Kurita

Computational and Structural Biotechnology Journal18   1676 - 1685   2020.06

Joint Work

Research paper (scientific journal)

機械学習を用いた合成ルートの探索

河合健太郎

PHARMSTAGE20 ( 4 ) 9 - 12   2020.04

Single Work

Research paper (scientific journal)

Synthesis of Small Fluorescent Molecules and Evaluation of Photophysical Properties.

Futa Ogawa, Yukiko Karuo, Ryuji Yamazawa, Kanae Miyanaga, Kazushige Hori, Keita Tani, Kengo Yamada, Yuki Saito, Kazumasa Funabiki, Atsushi Tarui, Kazuyuki Sato, Kiyoshi Ito, Kentaro Kawai, Masaaki Omote

J. Org. Chem82   1253 - 1258   2020

Joint Work

Research paper (scientific journal)

Effect of structural descriptors on the design of cyclin dependent kinase inhibitors using similarity-based molecular evolution

Kentaro Kawai, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masaaki Omote

Mol. Inf.39   1900126   2020

Joint Work

Research paper (scientific journal)

Stereoselective synthesis of multisubstituted α-fluoro-β-lactams

Atsushi Tarui, Yukiko Karuo, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Curr. Org. Chem.   2020

Joint Work

Research paper (scientific journal)

Copper-catalyzed Oxidative Trifluoromethylation of Terminal Alkenes Using AgCF3

Yukiko Karuo, Tatsuto Hayashi, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

J. Org. Chem.85   5104 - 5108   2020

Joint Work

Research paper (scientific journal)

Structural modification of indomethacin toward selective inhibition of COX-2 with a significant increase in van der Waals contributions

Ikeda A., Funakoshi E., Araki M., Ma B., Karuo Y., Tarui A., Sato K., Okuno Y., Kawai K., Omote M

Bioorganic & Medicinal Chemistry27   1789 - 1794   2019.03

Joint Work

Research paper (scientific journal)

Construction of quaternanry carbon center by the reaction of aza-o-quinone methide mediated carbocation intermediate

Yukiko Karuo, Shintaro Dousei, Minori Sakamoto, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Heterocycles101   363 - 372   2019

Joint Work

Research paper (scientific journal)

Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations

Ryosuke Takeda, Ittetsu Kobayashi, Rie Suzuki, Kentaro Kawai, Atsushi Kittaka, Midori Takimoto-Kamimura, Noriyuki Kurita

J. Mol. Graph. Model.80   320 - 326   2018.03

Joint Work

Research paper (scientific journal)

Specific interactions between vitamin D receptor and ligand depending on its chirality: ab initio fragment molecular orbital calculations

Ryosuke Takeda, Rie Suzuki, Ittetsu Kobayashi, Kentaro Kawai, Atsushi Kittaka, Midori Takimoto-Kamimura, Noriyuki Kurita

Chem-Bio Informatics Journal18   32 - 43   2018

Joint Work

Research paper (scientific journal)

Specific interactions between androgen receptor and its ligand: ab initio molecular orbital calculations in water

Ittetsu Kobayashi, Ryosuke Takeda, Rie Suzuki, Kanako Shimamura, Hiromi Ishimura, Ryushi Kadoya, Kentaro Kawai, Midori Takimoto-Kamimura, Noriyuki Kurita

J. Mol. Graph. Model.75   383 - 389   2017.06

Joint Work

Research paper (scientific journal)

Specific interactions between vitamin-D receptor and its ligands: Ab initio molecular orbital calculations in wate

Ryosuke Takeda, Ittetsu Kobayashi, Kanako Shimamura, Hiromi Ishimura, Ryushi Kadoya, Kentaro Kawai, Atsushi Kittaka, Midori Takimoto-Kamimura, Noriyuki Kurita

J. Steroid Biochem. Mol. Biol.171   75 - 79   2017.02

Joint Work

Research paper (scientific journal)

Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor

Kanako Shimamura, Hiromi Ishimura, Ittetsu Kobayashi, Ryushi Kadoya, Noriyuki Kurita, Kentaro Kawai, Midori Takimoto-Kamimura

International Conference On Advanced Informatics: Concepts, Theory And Application   7803088-1 - 7803088-6   2016.08

Joint Work

Research paper (international conference proceedings)

Effect of cofactor-binding on the specific interactions between androgen receptor and its ligand: Ab initio molecular simulations

Ittetsu Kobayashi, Kanako Shimamura, Hiromi Ishimura, Ryushi Kadoya, Noriyuki Kurita, Kentaro Kawai, Midori Takimoto-Kamimura

International Conference On Advanced Informatics: Concepts, Theory And Application   7803095-1 - 7803095-6   2016.08

Joint Work

Research paper (international conference proceedings)

進化的アルゴリズムと化合物情報を活用したインシリコ薬物設計

河合健太郎、高橋由雅

Yakugaku Zasshi136 ( 1 ) 107 - 112   2016.01

Joint Work

Research paper (scientific journal)

A mini-review on chemoinformatics approaches for drug discovery

Kawashita Norihito, Yamasaki Hiroyuki, Miyao Tomoyuki, Kawai Kentaro, Sakae Yoshitake, Ishikawa Takeshi, Mori Kenichi, Nakamura Shinya, Kaneko Hiromasa

J. Comput. Aided Chem.16   25 - 29   2015.10

Joint Work

Research paper (scientific journal)

2-(Isopropylamino) thieno[3,2-d] pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy

Yusuke Endo, Kentaro Kawai, Takeshi Asano, Seiji Amano, Yoshihito Asanuma, Keisuke Sawada, Yuuta Onodera, Noriko Ueo, Nobuaki Takahashi, Yo Sonoda, Noriyuki Kamei, Tetsumi Irie

Bioorg. Med. Chem. Lett.25 ( 9 ) 1910 - 1914   2015.05

Joint Work

Research paper (scientific journal)

Discovery and SAR study of 2-(4-pyridylamino) thieno [3,2-d] pyrimidin-4(3H)-ones as soluble and highly potent PDE7 inhibitors

Yusuke Endo, Kentaro Kawai, Takeshi Asano, Seiji Amano, Yoshihito Asanuma, Keisuke Sawada, Keiji Ogura, Naoya Nagata, Noriko Ueo, Nobuaki Takahashi, Yo Sonoda, Noriyuki Kamei

Bioorg. Med. Chem. Lett.25 ( 3 ) 649 - 653   2015.02

Joint Work

Research paper (scientific journal)

Discovery of 2-(cyclopentylamino) thieno[3,2-d]pyrimidin -4(3H)-one derivatives as a new series of potent phosphodiesterase 7 inhibitors

Kentaro Kawai, Yusuke Endo, Takeshi Asano, Seiji Amano, Keisuke Sawada, Noriko Ueo, Nobuaki Takahashi, Yo Sonoda, Mika Nagai, Noriyuki Kamei, Naoya Nagata

J. Med. Chem.57 ( 23 ) 9844 - 9854   2014.11

Joint Work

Research paper (scientific journal)

De novo design of drug-like molecules by a fragment-based molecular evolutionary approach

Kentaro Kawai, Naoya Nagata, Yoshimasa Takahashi

J. Chem. Inf. Model.54 ( 1 ) 49 - 56   2014.01

Joint Work

Research paper (scientific journal)

Lead evaluation of tetrahydroquinolines as nonsteroidal selective androgen receptor modulators for the treatment of osteoporosis

Naoya Nagata, Kazuyuki Furuya, Nao Oguro, Daisuke Nishiyama, Kentaro Kawai, Noriko Yamamoto, Yuki Ohyabu, Masahiro Satsukawa, Motonori Miyakawa

ChemMedChem9 ( 1 ) 197 - 206   2014.01

Joint Work

Research paper (scientific journal)

Subtle Structural Changes in Tetrahydroquinolines, A New Class of Nonsteroidal Selective Androgen Receptor Modulators, Induce Different Functions

Naoya Nagata, Kentaro Kawai, Isao Nakanishi

J. Chem. Inf. Model.52 ( 8 ) 2257 - 2264   2012.08

Joint Work

Research paper (scientific journal)

Metal-ligand interactions: An analysis of zinc binding groups using the Protein Data Bank

Kentaro Kawai, Naoya Nagata

Eur. J. Med. Chem.51   271 - 276   2012.05

Joint Work

Research paper (scientific journal)

構造設計/構造創出のための分子進化アルゴリズム

河合 健太郎, 吉丸 和孝, 高橋 由雅

日本コンピュータ化学会誌10 ( 1 ) 25 - 31   2011.12

Joint Work

Research paper (scientific journal)

Generation of Target-Selective Drug Candidate Structures Using Molecular Evolutionary Algorithm with SVM Classifiers

Kentaro Kawai, Kazutaka Yoshimaru, Yoshimasa Takahashi

Journal of computer chemistry, Japan10 ( 1 ) 79 - 87   2011.12

Joint Work

Research paper (scientific journal)

サポートベクターマシンによる高血圧治療薬のバーチャルスクリーニング

河合 健太郎, 高橋 由雅

日本コンピュータ化学会誌9 ( 1 ) 167 - 175   2010.12

Joint Work

Research paper (scientific journal)

Identification of the Dual Action Antihypertensive Drugs Using TFS-Based Support Vector Machines

Kentaro Kawai, Yoshimasa Takahashi

Chem-Bio Informatics Journal9   41 - 51   2008.12

Joint Work

Research paper (scientific journal)

Predictive activity profiling of drugs by topological-fragment-spectra-based support vector machines

Kentaro Kawai, Satoshi Fujishima, Yoshimasa Takahashi

J. Chem. Inf. Model.48 ( 6 ) 1152 - 1160   2008.06

Joint Work

Research paper (scientific journal)

Reverse hydroxamate-based selective TACE inhibitors

Noriyuki Kamei, Tomohiro Tanaka, Kentaro Kawai, Kyosei Miyawaki, Akihiko Okuyama, Yoshiko Murakami, Yoshio Arakawa, Makoto Haino, Tatsuhiro Harada, Masanao Shimano

Bioorg. Med. Chem. Lett.14 ( 11 ) 2897 - 2900   2004.06

Joint Work

Research paper (scientific journal)

Synthesis of the AB-ring segment for the convergent construction of the left half in ciguatoxin

Hideki Tanaka, Kentaro Kawai, Kenshu Fujiwara, Akio Murai

Tetrahedron58 ( 50 ) 10017 - 10031   2002.12

Joint Work

Research paper (scientific journal)

Convergent synthesis of the BCDE-ring part of ciguatoxin

Kenshu Fujiwara, Yasuhito Koyama, Kentaro Kawai, Hideki Tanaka, Akio Murai

Synlett2002 ( 11 ) 1835 - 1838   2002

Joint Work

Research paper (scientific journal)

Convergent syntheses of the enantiomeric CD- and JK-ring parts of ciguatoxin

Kenshu Fujiwara, Daisuke Takaoka, Kensuke Kusumi, Kentaro Kawai, Akio Murai

Synlett2001 ( 5 ) 691 - 693   2001.05

Joint Work

Research paper (scientific journal)

Electrophilic aromatic substitution using fluorinated isoxazolines at C5 position via C-F bond cleavage

Kazuyuki Sato, Tomohiro Kuroki, Haruka Minami, Azusa Sato, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Masaaki Omote

RSC Advances2024 ( 14 ) 39543 - 39549   2024.12

Joint Work

Research paper (scientific journal)

Synthesis of fluoroalkenes and fluoroenynes via cross-coupling reactions using novel multihalogenated vinyl ethers

Yukiko Karuo, Keita Hirata, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

Beilstein J. Org. Chem.2024 ( 20 ) 2691 - 2703   2024.10

Joint Work

Research paper (scientific journal)

Development of drug discovery platforms using artificial intelligence and cheminformatics

Kentaro Kawai, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Makoto Kataoka, Masaaki Omote

Chem. Pharm. Bull.2024 ( 72 ) 794 - 799   2024.09

Joint Work

Research paper (scientific journal)

Authorship: Lead author  Corresponding author

Construction of new quaternary carbon center of fluorinated isoxazolines at C5 position via C-F bond cleavage

Kazuyuki Sato, Kazuki Nakano, Takahiro Ueda, Yukine Kitamura, Yuna Tanaka, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Masaaki Omote

Journal of Fluorine Chemistry279   110335 - 110335   2024.08

Joint Work

Research paper (scientific journal)

Advancements and challenges of artificial intelligence in drug discovery and synthetic organic chemistry

Kentaro Kawai

The Journal of Synthetic Organic Chemistry82 ( 8 ) 780 - 790   2024.08

Single Work

Research paper (scientific journal)

Authorship: Lead author  Last author  Corresponding author

Rhodium-catalyzed homo-coupling reaction of aryl Grignard reagents and its application for the synthesis of an integrin inhibitor

Kazuyuki Sato, Satoki Teranishi, Atsushi Sakaue, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Hiroyuki Takeda, Tatsuo Kinashi, Masaaki Omote

Beilstein J. Org. Chem.2024 ( 20 ) 1341 - 1347   2024.06

Joint Work

Research paper (scientific journal)

Decarboxylative aldol reaction of alpha,alpha-difluoro-beta-keto esters: easy access to difluoroenolate

Atsushi Tarui, Hiroshi Shimomura, Yohei Yasuno, Yukiko Karuo, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote

ACS Omega2024 ( 9 ) 26275 - 26284   2024.06

Joint Work

Research paper (scientific journal)